logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02037426

 MMsINC code: MMs02861950
Type: Neutral
Formula: C7H9Cl2N5O
SMILES:   Clc1nc(nc(Cl)n1)NC(=O)NC(C)C
InChI:   InChI=1/C7H9Cl2N5O/c1-3(2)10-7(15)14-6-12-4(8)11-5(9)13-6/h3H,1-2H3,(H2,10,11,12,13,14,15)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-60.1555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.089 g/mol  logS: -4.42173  SlogP: 1.7083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554692  Sterimol/B1: 2.27116  Sterimol/B2: 4.07576  Sterimol/B3: 4.11786
  Sterimol/B4: 4.75146  Sterimol/L: 13.9689 
 
 Surface and Volume Properties
  Accessible surface: 448.534  Positive charged surface: 208.561  Negative charged surface: 239.973  Volume: 199.375
  Hydrophobic surface: 270.939  Hydrophilic surface: 177.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.